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0_2_MonoclinicToCubicTransData.txt
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Used data for the modes calculation in the Sr2ScSbO6
Cubic phase structure (Fm-3m) from Carlo X-ray data
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Sc 1 4b 0.00000 0.00000 0.00000
Sb 1 4a 0.50000 0.50000 0.50000
Sr 1 8c 0.25000 0.25000 0.25000
O 11 24e 0.25410 0.00000 0.00000
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
Monoclinic phase structure (I2/m; non-standard, C2/m, Nº12) from BENSC2008 E9 neutron data at 430K
12 I 1 2/M 1
5.70211 5.68611 8.02931 90.000000 89.956 90.000000
5
Sb 1 - 0.00000 0.00000 0.50000
Sc 1 - 0.00000 0.00000 0.00000
Sr 1 - 0.49931 0.00000 0.24940
O 1 - -0.04858 0.00000 0.25599
O 2 - 0.25649 0.25551 0.02363
Transformed to the standard setting via SETSTRU
12
9.8516 5.6861 5.7021 90.00 125.41 90.00
5
Sb 1 2d -0.5 0 -0.5
Sc 1 2a 0 0 0
Sr 1 4i -0.2494 0 0.24991
O 1 4i -0.25599 0 -0.30457
O 2 8j -0.02363 0.25551 0.23286
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
Transformation matrix:
-0.5 0.5 0.5 0
0.5 0.5 -0.5 0
-1 0 0 0
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
AMPLIMODES results
Symmetry mode analysis
Symmetry mode analysis
High symmetry structure
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Sc 1 4a 0.000000 0.000000 0.000000
Sb 1 4b 0.500000 0.500000 0.500000
Sr 1 8c 0.250000 0.250000 0.250000
O 11 24e 0.254100 0.000000 0.000000
Low symmetry structure
12
9.8516 5.6861 5.7021 90.00 125.41 90.00
5
Sb 1 2d -0.500000 0.000000 -0.500000
Sc 1 2a 0.000000 0.000000 0.000000
Sr 1 4i -0.249400 0.000000 0.249910
O 1 4i -0.255990 0.000000 -0.304570
O 2 8j -0.023630 0.255510 0.232860
Transformation matrix
[ -1/2 1/2 1/2 ] [ 0]
[ 1/2 1/2 -1/2 ] [ 0]
[ -1 0 0 ] [ 0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
012
9.905100 5.718712 5.718712 90.000000 125.264389 90.000000
5
Sc 1 2a 0.000000 0.000000 0.000000
Sb 1 2d 0.500000 0.000000 0.500000
Sr 1 4i 0.750000 0.500000 0.750000
O 11 8j 0.000000 0.254100 0.254100
O 11_2 4i 0.745900 0.000000 0.745900
Atom pairings and distances
Atom Mappings
WP Atom Reference Struc. Atom Low Sym Struc.
2a (0,0,0) Sc1 (0.000000,0.000000,0.000000) Sc1 (0.000000,0.000000,0.000000)
2d (0,1/2,1/2) Sb1 (0.500000,0.000000,0.500000) Sb1 (0.500000,0.000000,0.500000)
4i (x,0,z) Sr1 (0.750000,0.500000,0.750000) Sr1 (0.749400,0.500000,0.750090)
8j (x,y,z) O11 (0.000000,0.254100,0.254100) O2 (0.976370,0.255510,0.232860)
4i (x,0,z) O11_2 (0.745900,0.000000,0.745900) O1 (0.744010,0.000000,0.695430)
WP Atom Atomic Displacements
ux uy uz |u|
2a (0,0,0) Sc1 0.0000 0.0000 0.0000 0.0000
2d (0,1/2,1/2) Sb1 0.0000 0.0000 0.0000 0.0000
4i (x,0,z) Sr1 -0.0006 0.0000 0.0001 0.0063
8j (x,y,z) O11 -0.0236 0.0014 -0.0212 0.1918
4i (x,0,z) O11_2 -0.0019 0.0000 -0.0505 0.2782
NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å
Maximum atomic displacement in the distortion, ?: 0.2782 Å
Total distortion amplitude: 0.5496 Å
Symmetry Modes Summary
Atoms WP Modes
O11 24e GM1+(1) GM3+(1) GM4+(1) GM5+(2)
Sr1 8c GM5+(2)
Note: The primary mode is written in bold letters
Summary of Amplitudes
K-vector Irrep Direction Isotropy
Subgroup Dimension Amplitude (Å)
(0,0,0) GM1+ (a) Fm-3m (225) 1 0.0376
(0,0,0) GM3+ (a,0) I4/mmm (139) 1 0.0001
(0,0,0) GM4+ (a,a,0) C2/m (12) 1 0.5481
(0,0,0) GM5+ (-b,a,-a) C2/m (12) 4 0.0141
Global distortion: 0.5495 Å